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Parameters::metatomic_options_t Struct Reference

#include <Parameters.h>

Classes

struct  variants_t

Public Attributes

std::string model_path
std::string device {"cpu"}
std::string length_unit {"angstrom"}
std::string extensions_directory
bool check_consistency {false}
double uncertainty_threshold {-1.0}
std::string energy_output
std::string energy_uncertainty_output
std::string force_output
bool non_conservative {false}
bool random_rotation {false}
long n_symmetry_rotations {0}
bool deterministic {true}
bool deterministic_strict {false}
struct eonc::Parameters::metatomic_options_t::variants_t variant

Detailed Description

Definition at line 375 of file Parameters.h.

Member Data Documentation

◆ check_consistency

bool eonc::Parameters::metatomic_options_t::check_consistency {false}

Definition at line 380 of file Parameters.h.

380{false};

◆ deterministic

bool eonc::Parameters::metatomic_options_t::deterministic {true}

Definition at line 402 of file Parameters.h.

402{true};

◆ deterministic_strict

bool eonc::Parameters::metatomic_options_t::deterministic_strict {false}

Definition at line 405 of file Parameters.h.

405{false};

◆ device

std::string eonc::Parameters::metatomic_options_t::device {"cpu"}

Definition at line 377 of file Parameters.h.

377{"cpu"};

◆ energy_output

std::string eonc::Parameters::metatomic_options_t::energy_output

Definition at line 384 of file Parameters.h.

◆ energy_uncertainty_output

std::string eonc::Parameters::metatomic_options_t::energy_uncertainty_output

Definition at line 385 of file Parameters.h.

◆ extensions_directory

std::string eonc::Parameters::metatomic_options_t::extensions_directory

Definition at line 379 of file Parameters.h.

◆ force_output

std::string eonc::Parameters::metatomic_options_t::force_output

Definition at line 388 of file Parameters.h.

◆ length_unit

std::string eonc::Parameters::metatomic_options_t::length_unit {"angstrom"}

Definition at line 378 of file Parameters.h.

378{"angstrom"};

◆ model_path

std::string eonc::Parameters::metatomic_options_t::model_path

Definition at line 376 of file Parameters.h.

◆ n_symmetry_rotations

long eonc::Parameters::metatomic_options_t::n_symmetry_rotations {0}

Definition at line 398 of file Parameters.h.

398{0};

◆ non_conservative

bool eonc::Parameters::metatomic_options_t::non_conservative {false}

Definition at line 391 of file Parameters.h.

391{false};

◆ random_rotation

bool eonc::Parameters::metatomic_options_t::random_rotation {false}

Definition at line 394 of file Parameters.h.

394{false};

◆ uncertainty_threshold

double eonc::Parameters::metatomic_options_t::uncertainty_threshold {-1.0}

Definition at line 381 of file Parameters.h.

381{-1.0};

◆ variant

struct eonc::Parameters::metatomic_options_t::variants_t eonc::Parameters::metatomic_options_t::variant
The documentation for this struct was generated from the following file: